INVESTIGATION OF BRONSTED-EVANS-POLANYI TYPE CORRELATIONS FOR THE RAPID ESTIMATION OF ACTIVATION ENERGIES

摘要

Bio-oil has the potential to replace petroleum based feedstocks for fuels and chemicals, but new catalysts for the conversion processes need to be identified if this is to be successful. Traditionally, new catalysts have been identified primarily via trial and error. In an effort to more efficiently identify potential catalysts, there has been an increasing focus placed on detailed microkinetic modeling of reaction networks. For small networks, it is possible to calculate the needed kinetic parameters via, e.g., density functional theory. However, as the size of the reaction network increases, this approach quickly becomes computationally prohibitive. Because model results are usually insensitive to the vast majority of the parameters in a model, one way to deal with this challenge is to employ semi-empirical methods for the rapid estimation of the parameters and improve only the sensitive ones using more accurate methods.